Information card for entry 1508848

Structure parameters

• Formula: C33 H29 N3 O3
• Calculated formula: C33 H29 N3 O3
• SMILES: O=C1N(c2c([C@@]31N(N=C([C@H]3c1ccccc1)c1ccccc1)c1ccccc1)cccc2)C(=O)OC(C)(C)C
• Title of publication: Asymmetric catalytic 1,3-dipolar cycloaddition reaction of nitrile imines for the synthesis of chiral spiro-pyrazoline-oxindoles.
• Authors of publication: Wang, Gang; Liu, Xiaohua; Huang, Tianyu; Kuang, Yulong; Lin, Lili; Feng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 76 - 79
• a: 12.016 ± 0.0012 Å
• b: 18.7857 ± 0.0019 Å
• c: 12.339 ± 0.0012 Å
• α: 90°
• β: 97.777 ± 0.007°
• γ: 90°
• Cell volume: 2759.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No